2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

C21H30N4O7 — CID 18489926

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O
InChIInChI=1S/C21H30N4O7/c1-3-12(2)18(21(31)32)25-20(30)15(10-17(27)28)24-19(29)14(23-16(26)11-22)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11,22H2,1-2H3,(H,23,26)(H,24,29)(H,25,30)(H,27,28)(H,31,32)
InChIKeyWYLFRWZDDFJQTO-UHFFFAOYSA-N
MW450.49 g/mol
LogP-0.75
Rot. Bonds13

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 18489926) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID18489926
Molecular FormulaC21H30N4O7
Molecular Weight450.49 g/mol
Exact Mass450.21
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O
InChIInChI=1S/C21H30N4O7/c1-3-12(2)18(21(31)32)25-20(30)15(10-17(27)28)24-19(29)14(23-16(26)11-22)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11,22H2,1-2H3,(H,23,26)(H,24,29)(H,25,30)(H,27,28)(H,31,32)
InChIKeyWYLFRWZDDFJQTO-UHFFFAOYSA-N
XLogP-0.75
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18247970
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18296668
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 71426902
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18490044
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 22657334
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18490127
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18492027
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 10258651
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18238003
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18491503
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid (CID 18489926) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is WYLFRWZDDFJQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7/c1-3-12(2)18(21(31)32)25-20(30)15(10-17(27)28)24-19(29)14(23-16(26)11-22)9-13-7-5-4-6-8-13/h4-8,12,14-15,18H,3,9-11,22H2,1-2H3,(H,23,26)(H,24,29)(H,25,30)(H,27,28)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 450.49 g/mol, XLogP of -0.75, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18489926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).